DFT calculations of tin dioxide crystals containing heavily-doped fluorine
First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation have been used in the present research. Fluorine doping in the SnO2 crystals has been carried out considering a number of different defect concentrations. Dopant influence upon st...
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2014
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| Acceso en liña: | http://dspace.utpl.edu.ec/handle/123456789/19013 |
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| author | Stashans, A. |
| author2 | Marcillo, F. |
| author2_role | author |
| author_facet | Stashans, A. Marcillo, F. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Stashans, A. Marcillo, F. |
| dc.date.none.fl_str_mv | 2014-01-01 2017-06-16T22:02:47Z 2017-06-16T22:02:47Z 22/12/2014 |
| dc.identifier.none.fl_str_mv | 10.1142/S0219633614500692 2196336 10.1142/S0219633614500692 http://dspace.utpl.edu.ec/handle/123456789/19013 |
| dc.publisher.none.fl_str_mv | Journal of Theoretical and Computational Chemistry |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | DFT |
| dc.title.none.fl_str_mv | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation have been used in the present research. Fluorine doping in the SnO2 crystals has been carried out considering a number of different defect concentrations. Dopant influence upon structural, electronic and electrical properties of the tin dioxide has been discussed in detail. The system presents n-type electrical conductivity relating our work directly to a number of empirical studies in this area. An experimental fact that n-type conductivity tends to decrease at rather high fluorine impurity rates has been explained at the theoretical level. © 2014 World Scientific Publishing Company. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_03b3ffbb101afcab704ec116105f7f70 |
| identifier_str_mv | 10.1142/S0219633614500692 2196336 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19013 |
| publishDate | 2014 |
| publisher.none.fl_str_mv | Journal of Theoretical and Computational Chemistry |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | DFT calculations of tin dioxide crystals containing heavily-doped fluorineStashans, A.Marcillo, F.DFTFirst-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation have been used in the present research. Fluorine doping in the SnO2 crystals has been carried out considering a number of different defect concentrations. Dopant influence upon structural, electronic and electrical properties of the tin dioxide has been discussed in detail. The system presents n-type electrical conductivity relating our work directly to a number of empirical studies in this area. An experimental fact that n-type conductivity tends to decrease at rather high fluorine impurity rates has been explained at the theoretical level. © 2014 World Scientific Publishing Company.Journal of Theoretical and Computational Chemistry2017-06-16T22:02:47Z2017-06-16T22:02:47Z2014-01-0122/12/2014info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1142/S0219633614500692219633610.1142/S0219633614500692http://dspace.utpl.edu.ec/handle/123456789/19013info:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:02:47Zoai:dspace.utpl.edu.ec:123456789/19013Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:02:47Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | DFT calculations of tin dioxide crystals containing heavily-doped fluorine Stashans, A. DFT |
| status_str | publishedVersion |
| title | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| title_full | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| title_fullStr | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| title_full_unstemmed | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| title_short | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| title_sort | DFT calculations of tin dioxide crystals containing heavily-doped fluorine |
| topic | DFT |
| url | http://dspace.utpl.edu.ec/handle/123456789/19013 |